tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate

C29H41NO4 — CID 54333662

About tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate

tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate (PubChem CID 54333662) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate
• PubChem CID: 54333662
• Molecular Formula: C29H41NO4
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.30
• IUPAC Name: tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate
• SMILES: CCOC(=O)/C=C(C)/C=C/C1C[C@]1(C)c1cc2c(cc1C)N(C(=O)OC(C)(C)C)CCC2(C)C
• InChI: InChI=1S/C29H41NO4/c1-10-33-25(31)15-19(2)11-12-21-18-29(21,9)22-17-23-24(16-20(22)3)30(14-13-28(23,7)8)26(32)34-27(4,5)6/h11-12,15-17,21H,10,13-14,18H2,1-9H3/b12-11+,19-15+/t21?,29-/m0/s1
• InChIKey: BROWYZGOXLHIGL-GIDANFCCSA-N
• XLogP: 6.76
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate?

The IUPAC name of tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate (CID 54333662) is tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate?

The canonical SMILES for tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate is CCOC(=O)/C=C(C)/C=C/C1C[C@]1(C)c1cc2c(cc1C)N(C(=O)OC(C)(C)C)CCC2(C)C.

What is the InChIKey of tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate?

The InChIKey is BROWYZGOXLHIGL-GIDANFCCSA-N. The full InChI is InChI=1S/C29H41NO4/c1-10-33-25(31)15-19(2)11-12-21-18-29(21,9)22-17-23-24(16-20(22)3)30(14-13-28(23,7)8)26(32)34-27(4,5)6/h11-12,15-17,21H,10,13-14,18H2,1-9H3/b12-11+,19-15+/t21?,29-/m0/s1.

What are the key properties of tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate?

tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 467.65 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 54333662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).